(5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione

C32H42N4O6 — CID 53300331

IUPAC(5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccc(O)cc2)C(=O)C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C32H42N4O6/c1-22(2)19-26-21-34(31(41)32(42)36(26)18-15-24-8-12-28(38)13-9-24)16-4-3-5-25-20-33-29(39)30(40)35(25)17-14-23-6-10-27(37)11-7-23/h6-13,22,25-26,37-38H,3-5,14-21H2,1-2H3,(H,33,39)/t25-,26-/m0/s1
InChIKeyRAYAYASTGKMCOT-UIOOFZCWSA-N
MW578.71 g/mol
LogP2.47
Rot. Bonds13

About (5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione

(5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione (PubChem CID 53300331) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is (5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
PubChem CID53300331
Molecular FormulaC32H42N4O6
Molecular Weight578.71 g/mol
Exact Mass578.31
IUPAC Name(5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccc(O)cc2)C(=O)C(=O)N1CCc1ccc(O)cc1
InChIInChI=1S/C32H42N4O6/c1-22(2)19-26-21-34(31(41)32(42)36(26)18-15-24-8-12-28(38)13-9-24)16-4-3-5-25-20-33-29(39)30(40)35(25)17-14-23-6-10-27(37)11-7-23/h6-13,22,25-26,37-38H,3-5,14-21H2,1-2H3,(H,33,39)/t25-,26-/m0/s1
InChIKeyRAYAYASTGKMCOT-UIOOFZCWSA-N
XLogP2.47
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione?
The IUPAC name of (5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione (CID 53300331) is (5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione.
What is the SMILES notation for (5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione?
The canonical SMILES for (5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione is CC(C)C[C@H]1CN(CCCC[C@H]2CNC(=O)C(=O)N2CCc2ccc(O)cc2)C(=O)C(=O)N1CCc1ccc(O)cc1.
What is the InChIKey of (5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione?
The InChIKey is RAYAYASTGKMCOT-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-22(2)19-26-21-34(31(41)32(42)36(26)18-15-24-8-12-28(38)13-9-24)16-4-3-5-25-20-33-29(39)30(40)35(25)17-14-23-6-10-27(37)11-7-23/h6-13,22,25-26,37-38H,3-5,14-21H2,1-2H3,(H,33,39)/t25-,26-/m0/s1.
What are the key properties of (5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione?
(5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione has a molecular weight of 578.71 g/mol, XLogP of 2.47, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione is sourced from PubChem (CID 53300331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).